acetylene;ethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-(3-methylphenyl)octan-3-one

C29H46N2O — CID 176969237

IUPACacetylene;ethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-(3-methylphenyl)octan-3-one
SMILESC#C.C/C=C\C(=C/C)C1=NNC(C)C1.CC.CCCC(CC(=O)CC)c1cccc(C)c1
InChIInChI=1S/C15H22O.C10H16N2.C2H6.C2H2/c1-4-7-13(11-15(16)5-2)14-9-6-8-12(3)10-14;1-4-6-9(5-2)10-7-8(3)11-12-10;2*1-2/h6,8-10,13H,4-5,7,11H2,1-3H3;4-6,8,11H,7H2,1-3H3;1-2H3;1-2H/b;6-4-,9-5+;;
InChIKeyXVIIAWSSKIKYIS-PSFNDVKWSA-N
MW438.70 g/mol
LogP7.77
Rot. Bonds8

About acetylene;ethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-(3-methylphenyl)octan-3-one

acetylene;ethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-(3-methylphenyl)octan-3-one (PubChem CID 176969237) has the molecular formula C29H46N2O and a molecular weight of 438.70 g/mol. Its IUPAC name is acetylene;ethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-(3-methylphenyl)octan-3-one.

Molecular Properties

Compound Nameacetylene;ethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-(3-methylphenyl)octan-3-one
PubChem CID176969237
Molecular FormulaC29H46N2O
Molecular Weight438.70 g/mol
Exact Mass438.36
IUPAC Nameacetylene;ethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-(3-methylphenyl)octan-3-one
SMILESC#C.C/C=C\C(=C/C)C1=NNC(C)C1.CC.CCCC(CC(=O)CC)c1cccc(C)c1
InChIInChI=1S/C15H22O.C10H16N2.C2H6.C2H2/c1-4-7-13(11-15(16)5-2)14-9-6-8-12(3)10-14;1-4-6-9(5-2)10-7-8(3)11-12-10;2*1-2/h6,8-10,13H,4-5,7,11H2,1-3H3;4-6,8,11H,7H2,1-3H3;1-2H3;1-2H/b;6-4-,9-5+;;
InChIKeyXVIIAWSSKIKYIS-PSFNDVKWSA-N
XLogP7.77
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-(3-methylphenyl)octan-3-one?
The IUPAC name of acetylene;ethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-(3-methylphenyl)octan-3-one (CID 176969237) is acetylene;ethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-(3-methylphenyl)octan-3-one.
What is the SMILES notation for acetylene;ethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-(3-methylphenyl)octan-3-one?
The canonical SMILES for acetylene;ethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-(3-methylphenyl)octan-3-one is C#C.C/C=C\C(=C/C)C1=NNC(C)C1.CC.CCCC(CC(=O)CC)c1cccc(C)c1.
What is the InChIKey of acetylene;ethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-(3-methylphenyl)octan-3-one?
The InChIKey is XVIIAWSSKIKYIS-PSFNDVKWSA-N. The full InChI is InChI=1S/C15H22O.C10H16N2.C2H6.C2H2/c1-4-7-13(11-15(16)5-2)14-9-6-8-12(3)10-14;1-4-6-9(5-2)10-7-8(3)11-12-10;2*1-2/h6,8-10,13H,4-5,7,11H2,1-3H3;4-6,8,11H,7H2,1-3H3;1-2H3;1-2H/b;6-4-,9-5+;;.
What are the key properties of acetylene;ethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-(3-methylphenyl)octan-3-one?
acetylene;ethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-(3-methylphenyl)octan-3-one has a molecular weight of 438.70 g/mol, XLogP of 7.77, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethane;3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-methyl-4,5-dihydro-1H-pyrazole;5-(3-methylphenyl)octan-3-one is sourced from PubChem (CID 176969237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).